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MMsINC code: MMs01448472

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1ccccc1SC(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C16H16ClNOS/c1-11-6-5-7-13(10-11)18-16(19)12(2)20-15-9-4-3-8-14(15)17/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8133 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.93813	SlogP: 4.76772	Reactive groups: 0

Topological Properties
Globularity: 0.0791019	Sterimol/B1: 3.33016	Sterimol/B2: 4.41734	Sterimol/B3: 4.49599
Sterimol/B4: 6.03996	Sterimol/L: 15.0092

Surface and Volume Properties
Accessible surface: 538.695	Positive charged surface: 273.375	Negative charged surface: 265.32	Volume: 286.875
Hydrophobic surface: 463.24	Hydrophilic surface: 75.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.